MOLECULAR AND CRYSTAL-STRUCTURE OF THE AC(60) (A = K, RB)

Quantum chemical calculations, x-ray structural analysis and thermodyn amic stability considerations are presented for the dimer phase of AC( 60). The relative stability of dimer and polymer phases was evaluated from thermodynamic data and critically compared to the results of quan tum chemical calculations. The AM1 optimized geometry results in a hig h quality of Rietveld but the spatial distribution of excess charge of the dimer anion has no significant effect on the structural refinemen t. (C) 1997 Elsevier Science Ltd.